triafamone_CONF8_water

Title:	triafamone_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429095
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
triafamone_CONF8_water
S	0.272215	1.707211	0.507438
F	3.295774	0.785261	-1.519752
F	1.099700	4.028229	1.182845
F	2.681453	2.581612	0.777369
O	0.420665	1.181195	1.850242
O	-0.982454	2.259209	0.037160
O	0.006224	-2.079118	2.403051
O	-4.073446	0.246913	0.575084
O	-2.153051	-2.219805	-2.656514
N	0.748463	0.549617	-0.556421
N	-1.032348	-1.903296	-0.764825
N	-2.032668	-0.688123	0.989639
N	-3.171829	-0.956891	-1.054935
C	1.764337	-0.358640	-0.173407
C	1.509590	-1.411118	0.709942
C	3.047258	-0.225962	-0.684677
C	0.399803	0.716744	-1.974836
C	1.504104	3.058681	0.348799
C	2.540600	-2.264970	1.088048
C	0.163988	-1.630045	1.293646
C	4.066009	-1.094825	-0.355787
C	3.805367	-2.116372	0.543769
C	-1.046490	-1.368856	0.433635
C	-3.058571	-0.480121	0.178376
C	-2.146466	-1.673321	-1.465498
C	-4.035990	0.842120	1.875377
C	-3.295008	-2.040548	-3.496051
H	0.877318	1.584617	-2.427360
H	-0.677199	0.801928	-2.089785
H	0.723517	-0.174561	-2.504207
H	1.575763	3.427211	-0.675619
H	2.345211	-3.069335	1.783705
H	5.050452	-0.959725	-0.784082
H	4.596599	-2.798976	0.820018
H	-3.188642	1.518340	1.976784
H	-3.998457	0.086714	2.658430
H	-4.960247	1.405474	1.962878
H	-4.192690	-2.455998	-3.040340
H	-3.071409	-2.582282	-4.410231
H	-3.455748	-0.988892	-3.728523

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N10	1.642751
S1	C18	1.835535
S1	O5	1.449777
S1	O6	1.449158
F2	C16	1.334797
F3	C18	1.341342
F4	C18	1.340678
O7	C20	1.207202
O8	C24	1.309934
O8	C26	1.430537
O9	C25	1.310423
O9	C27	1.428643
N10	C17	1.470169
N10	C14	1.415497
N11	C25	1.336073
N11	C23	1.312300
N12	C24	1.324345
N12	C23	1.321017
N13	C24	1.327099
N13	C25	1.316512
C14	C16	1.387403
C14	C15	1.397466
C15	C19	1.391046
C15	C20	1.482998
C16	C21	1.378748
C17	H30	1.086024
C17	H28	1.089037
C17	H29	1.086463
C18	H31	1.091046
C19	C22	1.384903
C19	H32	1.081258
C20	C23	1.507679
C21	C22	1.385891
C21	H33	1.082043
C22	H34	1.080884
C26	H36	1.088678
C26	H37	1.085944
C26	H35	1.088832
C27	H39	1.085909
C27	H40	1.088972
C27	H38	1.089084

Solvation input


CPCM Dielectric	-0.05178902Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1834.32837232	Eh
Nuclear Repulsion	3060.53924615	Eh
Electronic Energy	-4894.86761847	Eh
One Electron Energy	-8610.75668227	Eh
Two Electron Energy	3715.88906381	Eh
Potential Energy	-3662.37288266	Eh
Kinetic Energy	1828.04451034	Eh
Virial Ratio	2.00343748
Dispersion correction	-0.025977797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.83392	16.04492	1.21100
y	-11.30455	11.38124	0.07668
z	-10.43948	7.24151	-3.19796
μ [Debye]			8.69406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1834.32837232	Eh
Final Single Point Energy	-1834.35435012
CPCM Dielectric	-0.05178902	Eh
Nuclear Repulsion	3060.53924615	Eh
Dispersion correction	-0.025977797	Eh

Report data

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